[(4-phenyloxan-4-yl)methyl]({[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine

• ChemBase编号: 828548
• 分子式: C24H30N4O2S
• 平均质量: 438.5856
• 单一同位素质量: 438.20894722
• SMILES: c1(nc2n(c1CNCC1(c3ccccc3)CCOCC1)ccs2)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCC1(CCOCC1)c1ccccc1)ccs2)N1CCCCC1
• InChI: InChI=1S/C24H30N4O2S/c29-22(27-11-5-2-6-12-27)21-20(28-13-16-31-23(28)26-21)17-25-18-24(9-14-30-15-10-24)19-7-3-1-4-8-19/h1,3-4,7-8,13,16,25H,2,5-6,9-12,14-15,17-18H2
• InChIKey: OXUFTMPBYLWNDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-phenyloxan-4-yl)methyl]({[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC传统名: [(4-phenyloxan-4-yl)methyl]({[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• 别名: 1-(4-phenyltetrahydro-2H-pyran-4-yl)-N-{[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23736134
• LogD (pH = 7.4): 1.3131909
• Log P: 2.7394013
• 摩尔折射率: 135.0663 cm^3
• 极化性: 47.19021 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.97
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6